| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102921
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c3c(ccn2c1CO)CCC(c1ccccc1)O3
Standard InChI: InChI=1S/C18H18N2O2/c1-12-15(11-21)20-10-9-14-7-8-16(13-5-3-2-4-6-13)22-17(14)18(20)19-12/h2-6,9-10,16,21H,7-8,11H2,1H3
Standard InChI Key: KEVZDVIKLAQVDM-UHFFFAOYSA-N
Associated Targets(Human)
Bile salt export pump 2311 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.83 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: 0.19 |
References
| 1. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T.. (2012) Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification., 40 (12): [PMID:22961681] [10.1124/dmd.112.047068] |
Source
Source(1):